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1095010-45-9 molecular structure
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1-benzyl 3-methyl 5-hydroxypiperidine-1,3-dicarboxylate

ChemBase ID: 288263
Molecular Formular: C15H19NO5
Molecular Mass: 293.31506
Monoisotopic Mass: 293.12632271
SMILES and InChIs

SMILES:
O=C(N1CC(C(=O)OC)CC(O)C1)OCc1ccccc1
Canonical SMILES:
COC(=O)C1CC(O)CN(C1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C15H19NO5/c1-20-14(18)12-7-13(17)9-16(8-12)15(19)21-10-11-5-3-2-4-6-11/h2-6,12-13,17H,7-10H2,1H3
InChIKey:
LOGZOMIRLZGSSW-UHFFFAOYSA-N

Cite this record

CBID:288263 http://www.chembase.cn/molecule-288263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl 3-methyl 5-hydroxypiperidine-1,3-dicarboxylate
IUPAC Traditional name
1-benzyl 3-methyl 5-hydroxypiperidine-1,3-dicarboxylate
Synonyms
1-Benzyl 3-methyl 5-hydroxypiperidine-1,3-dicarboxylate
CAS Number
1095010-45-9
MDL Number
MFCD11656768
PubChem SID
180673794
PubChem CID
49759516

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD174012 Please log in.
Data Source Data ID
PubChem 49759516 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.832613  H Acceptors
H Donor LogD (pH = 5.5) 1.0608366 
LogD (pH = 7.4) 1.0608366  Log P 1.0608366 
Molar Refractivity 74.854 cm3 Polarizability 29.512598 Å3
Polar Surface Area 76.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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